3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol

C18H25N7O — CID 67002790

IUPAC3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccccc2N)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C18H25N7O/c1-4-14(11(2)26)22-18-23-16(15-17(24-18)25(3)10-21-15)20-9-12-7-5-6-8-13(12)19/h5-8,10-11,14,26H,4,9,19H2,1-3H3,(H2,20,22,23,24)
InChIKeyXSKSMYYMEWTYAF-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.13
Rot. Bonds7

About 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol

3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67002790) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
PubChem CID67002790
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccccc2N)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C18H25N7O/c1-4-14(11(2)26)22-18-23-16(15-17(24-18)25(3)10-21-15)20-9-12-7-5-6-8-13(12)19/h5-8,10-11,14,26H,4,9,19H2,1-3H3,(H2,20,22,23,24)
InChIKeyXSKSMYYMEWTYAF-UHFFFAOYSA-N
XLogP2.13
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol (CID 67002790) is 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2ccccc2N)c2ncn(C)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is XSKSMYYMEWTYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-4-14(11(2)26)22-18-23-16(15-17(24-18)25(3)10-21-15)20-9-12-7-5-6-8-13(12)19/h5-8,10-11,14,26H,4,9,19H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 355.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67002790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).